N-[(2-chlorophenyl)methyl]-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 727210
• Molecular Formular: C22H28ClN3O3
• Molecular Mass: 417.92902
• Monoisotopic Mass: 417.18191945
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H28ClN3O3/c1-15(2)19-12-20(29-25-19)22(28)26-11-5-6-16(14-26)9-10-21(27)24-13-17-7-3-4-8-18(17)23/h3-4,7-8,12,15-16H,5-6,9-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: SAZLGKQITBJUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4601622
• LogD (pH = 7.4): 3.4601629
• Log P: 3.4601629
• Molar Refractivity: 113.6595 cm^3
• Polarizability: 43.148273 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -5.95
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6